QMCpack
QMCPACK is an open-source high-performance electronic structure code implementing a wide range of quantum Monte Carlo (QMC) algorithms. Its primary applications are electronic structure calculations for molecular, periodic 2D, and periodic 3D solid-state systems. Real-space variational Monte Carlo (VMC), diffusion Monte Carlo (DMC), and many other advanced QMC algorithms are implemented. A full suite of auxiliary-field QMC (AFQMC) methods in orbital space is also implemented. By directly solving the Schrödinger equation, QMC methods offer higher accuracy than methods like density functional theory, albeit at a significantly higher computational cost. Unlike many other related many-body methods, QMC methods are easily applicable to both isolated molecular systems and bulk (periodic) systems, including metals and insulators. Errors in these methods are increasingly testable, allowing for greater confidence in predictions and convergence, potentially achieving chemical accuracy in certain cases.
1. Script Template
#!/bin/bash
#SBATCH --nodes=1 # Number of nodes
#SBATCH --ntasks-per-node=56 # Number of cores per node
#SBATCH --ntasks=56 # Total number of cores
#SBATCH --partition=g1_share # Queue partition; must specify the correct partition
#SBATCH --job-name=hello # Job name
#SBATCH --output=hello.%j.out # Normal log output (%j parameter value is jobId)
#SBATCH --error=hello.%j.err # Error log output (%j parameter value is jobId)
module load intel/2022 intelmpi/2022
export PATH=$HOME/QMCpack/qmcpack-3.17.1/build/bin:$PATH
mpirun -np 54 qmcpack H2O_far.opt.xml